(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate

C11H11F6N2OP — CID 139450571

IUPAC(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
SMILESC[n+]1ccn(C(=O)c2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H11N2O.F6P/c1-12-7-8-13(9-12)11(14)10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-9H,1H3;/q+1;-1
InChIKeyHMDOFWUMWODPST-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.38
Rot. Bonds1

About (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate

(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate (PubChem CID 139450571) has the molecular formula C11H11F6N2OP and a molecular weight of 332.18 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
PubChem CID139450571
Molecular FormulaC11H11F6N2OP
Molecular Weight332.18 g/mol
Exact Mass332.05
IUPAC Name(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
SMILESC[n+]1ccn(C(=O)c2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H11N2O.F6P/c1-12-7-8-13(9-12)11(14)10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-9H,1H3;/q+1;-1
InChIKeyHMDOFWUMWODPST-UHFFFAOYSA-N
XLogP4.38
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
CID 175553575
1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
CID 174755182
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
N,N,3-trimethylimidazol-3-ium-1-carboxamide
CID 2044262
4-(pyrrole-1-carbonyl)benzoic acid
CID 68829708
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
CID 155280782
(3-ethylpyrrol-1-yl)-phenylmethanone
CID 15892540
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 63192799
CID 11733035
CID 11733035
hydron;imidazol-1-yl(phenyl)methanone
CID 131844425
ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide
CID 88723076
1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
CID 13481237

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate (CID 139450571) is (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate is C[n+]1ccn(C(=O)c2ccccc2)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate?
The InChIKey is HMDOFWUMWODPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O.F6P/c1-12-7-8-13(9-12)11(14)10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-9H,1H3;/q+1;-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate?
(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate has a molecular weight of 332.18 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate is sourced from PubChem (CID 139450571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).